2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide

C23H25N3O2S — CID 983940

IUPAC2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCCc1c(C#N)c(SCC(=O)Nc2cccc(C)c2)nc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H25N3O2S/c1-5-16-17(12-24)22(26-18-10-23(3,4)11-19(27)21(16)18)29-13-20(28)25-15-8-6-7-14(2)9-15/h6-9H,5,10-11,13H2,1-4H3,(H,25,28)
InChIKeyWKAMMTRCOCDHQY-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.71
Rot. Bonds5

About 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide

2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 983940) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID983940
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCCc1c(C#N)c(SCC(=O)Nc2cccc(C)c2)nc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H25N3O2S/c1-5-16-17(12-24)22(26-18-10-23(3,4)11-19(27)21(16)18)29-13-20(28)25-15-8-6-7-14(2)9-15/h6-9H,5,10-11,13H2,1-4H3,(H,25,28)
InChIKeyWKAMMTRCOCDHQY-UHFFFAOYSA-N
XLogP4.71
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide with MolForge

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Related Compounds

7,7-Dimethyl-2-methylsulfanyl-5-oxo-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 3137550
4,6-Dimethyl-2-(2-oxo-2-p-tolyl-ethylsulfanyl)-nicotinamide
CID 717110
4,6-Dimethyl-2-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]thio}nicotinonitrile
CID 135472805
2-(Benzylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1893077
2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 720466
2-[2-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetylamino]-benzamide
CID 655086
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 983945
N-{4-[2-(3-Ethyl-7-methyl-quinolin-2-ylsulfanyl)-acetyl]-phenyl}-acetamide
CID 1440469
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 2241259
2-[(6-tert-butyl-3-cyano-4-phenylpyridin-2-yl)sulfanyl]-N-phenylpropanamide
CID 3166940
N-{4-[2-(3-Ethyl-8-methyl-quinolin-2-ylsulfanyl)-acetyl]-phenyl}-acetamide
CID 3207980
2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 4080952

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide (CID 983940) is 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide is CCc1c(C#N)c(SCC(=O)Nc2cccc(C)c2)nc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is WKAMMTRCOCDHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-5-16-17(12-24)22(26-18-10-23(3,4)11-19(27)21(16)18)29-13-20(28)25-15-8-6-7-14(2)9-15/h6-9H,5,10-11,13H2,1-4H3,(H,25,28).
What are the key properties of 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 407.54 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 983940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).